| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C=C[C@@H](N1)CN(CCc2c[nH]c3c2cccc3)S(=O)(=O)c4cccc(c4)[N+](=O)[O-] |
| Molar mass | 455.16273 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.97506 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.49398 |
| InChI | InChI=1/C22H25N5O4S/c1-2-25-12-11-18(24-25)16-26(13-10-17-15-23-22-9-4-3-8-21(17)22)32(30,31)20-7-5-6-19(14-20)27(28)29/h3-9,11-12,14-15,18,23-24H,2,10,13,16H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1816.104489 |
| Input SMILES | CCN1C=C[C@@H](N1)CN(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])CCc1c[nH]c2c1cccc2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H25N5O4S/c1-2-25-12-11-18(24-25)16-26(13-10-17-15-23-22-9-4-3-8-21(17)22)32(30,31)20-7-5-6-19(14-20)27(28)29/h3-9,11-12,14-15,18,23-24H,2,10,13,16H2,1H3/t18-/m1/s1 |
| Total Energy | -1816.07718 |
| Entropy | 3.110951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1816.076236 |
| Standard InChI Key | InChIKey=JCBNDTPJTUSMIL-GOSISDBHSA-N |
| Final Isomeric SMILES | CCN1N[C@@H](CN(CCC2=CN[C]3[CH][CH][CH][CH][C]23)[S](=O)(=O)[C]4[CH][CH][CH][C]([CH]4)N([O])[O])C=C1 |
| SMILES | CCN1C=C[C@@H](N1)CN(S(=O)(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])CC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1816.168989 |
| Thermal correction to Energy | 0.521288 |
| Thermal correction to Enthalpy | 0.522232 |
| Thermal correction to Gibbs energy | 0.429479 |
